methyl 5-(2-methoxy-2-oxoethyl)-2-methylsulfanylbenzoate

C12H14O4S — CID 91881360

IUPACmethyl 5-(2-methoxy-2-oxoethyl)-2-methylsulfanylbenzoate
SMILESCOC(=O)Cc1ccc(SC)c(C(=O)OC)c1
InChIInChI=1S/C12H14O4S/c1-15-11(13)7-8-4-5-10(17-3)9(6-8)12(14)16-2/h4-6H,7H2,1-3H3
InChIKeyMZLJNQYXADWDOP-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.91
Rot. Bonds4

About methyl 5-(2-methoxy-2-oxoethyl)-2-methylsulfanylbenzoate

methyl 5-(2-methoxy-2-oxoethyl)-2-methylsulfanylbenzoate (PubChem CID 91881360) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is methyl 5-(2-methoxy-2-oxoethyl)-2-methylsulfanylbenzoate.

Molecular Properties

Compound Namemethyl 5-(2-methoxy-2-oxoethyl)-2-methylsulfanylbenzoate
PubChem CID91881360
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Namemethyl 5-(2-methoxy-2-oxoethyl)-2-methylsulfanylbenzoate
SMILESCOC(=O)Cc1ccc(SC)c(C(=O)OC)c1
InChIInChI=1S/C12H14O4S/c1-15-11(13)7-8-4-5-10(17-3)9(6-8)12(14)16-2/h4-6H,7H2,1-3H3
InChIKeyMZLJNQYXADWDOP-UHFFFAOYSA-N
XLogP1.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(2-methoxy-2-oxoethyl)-2-methylbenzoate
CID 171792318
methyl 2-(4-methylsulfanylphenyl)acetate
CID 12067662
ethane;methyl 2-(4-methylsulfanylphenyl)acetate
CID 144684310
2-fluoro-4-(2-methoxy-2-oxoethyl)benzoic acid
CID 163291974
methyl 5-chlorosulfonyl-2-methylsulfanylbenzoate
CID 86075086
methyl 2-(4-acetyl-3-fluorophenyl)acetate
CID 121231971
methyl 2-(3-chloro-4-propan-2-ylsulfanylphenyl)acetate
CID 105426799
methyl 2-methylsulfanyl-4-octylbenzoate
CID 135375193
methyl 2-[7-(2-methoxy-2-oxoethyl)thianthren-2-yl]acetate
CID 19906740
methyl 2-[4-amino-3-(2-methoxy-2-oxoethyl)phenyl]acetate
CID 19356382
[2-fluoro-5-(2-methoxy-2-oxoethyl)phenyl]boronic acid
CID 130058671
methyl 2-[3-chloro-4-(2-sulfanylideneethylsulfanyl)phenyl]acetate
CID 143147341

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-methoxy-2-oxoethyl)-2-methylsulfanylbenzoate?
The IUPAC name of methyl 5-(2-methoxy-2-oxoethyl)-2-methylsulfanylbenzoate (CID 91881360) is methyl 5-(2-methoxy-2-oxoethyl)-2-methylsulfanylbenzoate.
What is the SMILES notation for methyl 5-(2-methoxy-2-oxoethyl)-2-methylsulfanylbenzoate?
The canonical SMILES for methyl 5-(2-methoxy-2-oxoethyl)-2-methylsulfanylbenzoate is COC(=O)Cc1ccc(SC)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-(2-methoxy-2-oxoethyl)-2-methylsulfanylbenzoate?
The InChIKey is MZLJNQYXADWDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S/c1-15-11(13)7-8-4-5-10(17-3)9(6-8)12(14)16-2/h4-6H,7H2,1-3H3.
What are the key properties of methyl 5-(2-methoxy-2-oxoethyl)-2-methylsulfanylbenzoate?
methyl 5-(2-methoxy-2-oxoethyl)-2-methylsulfanylbenzoate has a molecular weight of 254.31 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-methoxy-2-oxoethyl)-2-methylsulfanylbenzoate is sourced from PubChem (CID 91881360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).